N-(4-amino-2-chlorophenyl)-2-methoxyacetamide

• ChemBase ID: 45407
• Molecular Formular: C9H11ClN2O2
• Molecular Mass: 214.64884
• Monoisotopic Mass: 214.05090528
• SMILES: N(c1c(cc(N)cc1)Cl)C(=O)COC
• Canonical SMILES: COCC(=O)Nc1ccc(cc1Cl)N
• InChI: InChI=1S/C9H11ClN2O2/c1-14-5-9(13)12-8-3-2-6(11)4-7(8)10/h2-4H,5,11H2,1H3,(H,12,13)
• InChIKey: HIHHVQJOCBFZIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-chlorophenyl)-2-methoxyacetamide
• IUPAC Traditional name: N-(4-amino-2-chlorophenyl)-2-methoxyacetamide
• Synonyms: N-(4-Amino-2-chlorophenyl)-2-methoxyacetamide

Database IDs

• CAS Number: 926219-03-6
• MDL Number: MFCD09044588
• PubChem SID: 162050170
• PubChem CID: 16772273

CALCULATED PROPERTIES

• Acid pKa: 12.592494
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8094404
• LogD (pH = 7.4): 0.811919
• Log P: 0.81195337
• Molar Refractivity: 56.8796 cm^3
• Polarizability: 20.817305 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false